Geometry & MOs

Info

ID:

444796

PubChem CID:

135263553

Reduced:

ClSBr4N11O12C52H56 (1)

Stoich.:

ABC4D11E12F52G56 (1)

Weight, g/mol:

844.116273

ΔHf, kcal/mol:

-306.71

Dipole, Da:

12.65

IP(EA), eV:

 -8.89(-1.58)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-chloro-N-(2,6-dimethylphenyl)-N-(pyrazol-1-ylmethyl)acetamide;1-(4-chlorophenyl)-5-(2-methoxyethoxy)-4-oxocinnoline-3-carboxylic acid;3,6-dichloropyridine-2-carboxylic acid

Drug info:

PubChemData

Smile

CC1([C@H]([C@H]1C(=O)O[C@H](C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C(C(Br)(Br)Br)Br)C.CC(C)(C)C1=NN(C(=O)O1)C2=C(C=C(C=C2)NC(=O)N(C)C)Cl.CN(C)C(=O)C1=C(N=CC=C1)S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC)OC

DOS

IR

Vibrations